GENERAL INFO

Title: 000269387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1444.21614989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5426 3.7353 0.2300 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0923 -152.8169 -183.3031 1.3758 -3.8381 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -1444.21617013 Eh
Zero-point correction 0.348354 Eh
Thermal correction to Energy 0.375136 Eh
Thermal correction to Enthalpy 0.376081 Eh
Thermal correction to Gibbs Free Energy 0.286926 Eh
Sum of electronic and zero-point Energies -1443.867816 Eh
Sum of electronic and thermal Energies -1443.841034 Eh
Sum of electronic and thermal Enthalpies -1443.840090 Eh
Sum of electronic and thermal Free Energies -1443.929244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7806 -0.0712 0.0843 3.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2205 -166.5034 -183.0298 0.7021 -0.2226 4.4714

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